ALFAAESAR-ZINC01674074

MMsINC code: MMs00021715

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: S(CC(=O)[O-])CC
• InChI: InChI=1/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=21.6485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -1.16592
• SlogP: -0.5106
• Reactive groups: 0

Topological Properties

• Globularity: 0.101834
• Sterimol/B1: 2.61665
• Sterimol/B2: 2.88559
• Sterimol/B3: 2.95266
• Sterimol/B4: 2.95334
• Sterimol/L: 9.95816

Surface and Volume Properties

• Accessible surface: 290.118
• Positive charged surface: 154.969
• Negative charged surface: 135.149
• Volume: 110.625
• Hydrophobic surface: 141.346
• Hydrophilic surface: 148.772

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1